2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C12H17ClN2 — CID 45259666

IUPAC2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.NC1=NC(c2ccccc2)CCCC1
InChIInChI=1S/C12H16N2.ClH/c13-12-9-5-4-8-11(14-12)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9H2,(H2,13,14);1H
InChIKeyXDAVHPHLGGRZID-UHFFFAOYSA-N
MW224.74 g/mol
LogP3.08
Rot. Bonds1

About 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 45259666) has the molecular formula C12H17ClN2 and a molecular weight of 224.74 g/mol. Its IUPAC name is 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound Name2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID45259666
Molecular FormulaC12H17ClN2
Molecular Weight224.74 g/mol
Exact Mass224.11
IUPAC Name2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.NC1=NC(c2ccccc2)CCCC1
InChIInChI=1S/C12H16N2.ClH/c13-12-9-5-4-8-11(14-12)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9H2,(H2,13,14);1H
InChIKeyXDAVHPHLGGRZID-UHFFFAOYSA-N
XLogP3.08
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 45259666) is 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is Cl.NC1=NC(c2ccccc2)CCCC1.
What is the InChIKey of 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is XDAVHPHLGGRZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.ClH/c13-12-9-5-4-8-11(14-12)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9H2,(H2,13,14);1H.
What are the key properties of 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 224.74 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 45259666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).